# TPP cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   8.34753474
_cell_length_b                  14.79595051
_cell_length_c                  11.13426009
_cell_angle_alpha                90
_cell_angle_beta                 90.7923027
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,y+1/2,-z+1/2
1-x,-y,1-z
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 P     .35028768   .03671309   .29223176
 C     .56756013   .01925883   .29734030
 C     .65090321   .05399907   .39742306
 C     .81681002   .04449157   .40754534
 C     .90101744   .00010324   .31775957
 C     .81878970  -.03620907   .21878067
 C     .65304934  -.02703426   .20867751
 H     .58429087   .08773905   .46811605
 H     .88013747   .07049582   .48655331
 H    1.03066073  -.00722040   .32555460
 H     .88465354  -.07256834   .15010853
 H     .58956548  -.05660283   .13200780
 C     .32520137   .13306767   .19008861
 C     .18998241   .18782623   .20744729
 C     .16192092   .26302350   .13461659
 C     .26887830   .28491293   .04382075
 C     .40344162   .23065957   .02554133
 C     .43194401   .15537242   .09843846
 H     .10693804   .17190262   .27931401
 H     .05741742   .30523910   .15062174
 H     .24935095   .34482155  -.01168146
 H     .48690700   .24666801  -.04590496
 H     .53829142   .11418412   .08406317
 C     .28430037  -.05956242   .20047517
 C     .29778523  -.14616686   .25205816
 C     .23790257  -.22184736   .19213378
 C     .16232134  -.21220216   .07990802
 C     .14881794  -.12680987   .02770932
 C     .20944206  -.05088437   .08763008
 H     .35718913  -.15463979   .33932031
 H     .25068765  -.28858522   .23265712
 H     .11399829  -.27115545   .03345812
 H     .09086755  -.11895519  -.06006819
 H     .19823747   .01566088   .04649193
